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CAS 114661-01-7 3-O-(2-acetamido-6-O-(N-acetylneuraminyl)-2-deoxygalactosyl)serine molecular structure lightbox
CAS RN: 114661-01-7

3-O-(2-acetamido-6-O-(N-acetylneuraminyl)-2-deoxygalactosyl)serine

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Batchno.20260621 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS114661-01-7
  • Purity/Analytical Methods: >99.0%
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114661-01-7 / (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[(2S)-2-amino-2-carboxyethoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Aandgs | 3-O-(2-Acetamido-6-O-(N-acetylneuraminyl)-2-deoxygalactosyl)serine | RefChem:911565

Standard CAS: 114661-01-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114661-01-7
Multi CAS
Yes
Molecular Formula
C22H37N3O16
Molecular Weight
599.500000
Exact Mass
599.217382
SMILES
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H](C(=O)O)N)NC(=O)C)O)O)O
InChI
InChI=1S/C22H37N3O16/c1-7(27)24-13-10(29)3-22(21(36)37,41-18(13)15(31)11(30)4-26)39-6-12-16(32)17(33)14(25-8(2)28)20(40-12)38-5-9(23)19(34)35/h9-18,20,26,29-33H,3-6,23H2,1-2H3,(H,24,27)(H,25,28)(H,34,35)(H,36,37)/t9-,10-,11+,12+,13+,14+,15+,16-,17+,18+,20-,22+/m0/s1
InChIKey
RMINQIRDFIBNLE-NNRWGFCXSA-N
Synonyms
Aandgs 3-O-(2-Acetamido-6-O-(N-acetylneuraminyl)-2-deoxygalactosyl)serine RefChem:911565 STn Epitope O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-serine

Computed Properties

Structural Parameters

Heavy atom count
41
Fraction Csp3
0.82
Rotatable bonds
13
H-bond acceptors
15
H-bond donors
11
Molar refractivity
128.36
TPSA
317.12

LogP / Solubility

WLOGP
-6.47
MLOGP
-5.64
XLogP3
-8.7
Consensus LogP
-6.94
Log S (ESOL)
1.38
Class (ESOL)
Highly soluble
Log S (Ali)
0.19
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.25
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.97

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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